REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1utv_1_U DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.734 174.700 0.056 0.000 0.000 5 T CA 0.000 62.127 62.100 0.045 0.000 0.000 5 T CB 0.000 68.887 68.868 0.031 0.000 0.000 6 N N 1.702 120.439 118.700 0.062 0.000 2.321 6 N HA 0.393 5.137 4.740 0.006 0.000 0.242 6 N C -0.193 175.377 175.510 0.099 0.000 1.141 6 N CA -0.229 52.866 53.050 0.075 0.000 0.864 6 N CB 0.855 39.376 38.487 0.057 0.000 1.100 6 N HN 0.393 nan 8.380 nan 0.000 0.510 7 S N 0.157 115.930 115.700 0.121 0.000 2.600 7 S HA 0.101 4.575 4.470 0.006 0.000 0.265 7 S C 0.341 175.059 174.600 0.196 0.000 1.325 7 S CA -0.485 57.806 58.200 0.152 0.000 1.002 7 S CB 1.014 64.329 63.200 0.191 0.000 0.921 7 S HN 0.230 nan 8.310 nan 0.000 0.554 8 D N 0.786 121.301 120.400 0.192 0.000 2.390 8 D HA 0.287 4.931 4.640 0.006 0.000 0.236 8 D C -0.315 176.117 176.300 0.220 0.000 1.189 8 D CA 0.720 54.804 54.000 0.139 0.000 0.887 8 D CB 0.299 41.185 40.800 0.143 0.000 1.198 8 D HN 0.391 nan 8.370 nan 0.000 0.444 9 F N -1.366 118.609 119.950 0.041 0.000 2.629 9 F HA 0.582 5.113 4.527 0.007 0.000 0.316 9 F C -1.002 174.756 175.800 -0.071 0.000 1.081 9 F CA -1.256 56.708 58.000 -0.059 0.000 0.954 9 F CB 0.900 39.871 39.000 -0.048 0.000 1.337 9 F HN 0.083 nan 8.300 nan 0.000 0.474 10 V N 0.129 120.122 119.914 0.132 0.000 2.604 10 V HA 0.851 4.975 4.120 0.006 0.000 0.305 10 V C -1.242 174.968 176.094 0.194 0.000 1.043 10 V CA -0.979 61.348 62.300 0.045 0.000 0.888 10 V CB 1.086 32.868 31.823 -0.068 0.000 0.995 10 V HN 0.866 nan 8.190 nan 0.000 0.429 11 V N 5.676 125.691 119.914 0.168 0.000 2.427 11 V HA 0.593 4.717 4.120 0.006 0.000 0.286 11 V C -0.273 175.876 176.094 0.092 0.000 1.034 11 V CA -0.234 62.161 62.300 0.159 0.000 0.893 11 V CB 1.356 33.296 31.823 0.196 0.000 0.982 11 V HN 0.828 nan 8.190 nan 0.000 0.452 12 I N 4.828 125.440 120.570 0.070 0.000 2.447 12 I HA 0.469 4.643 4.170 0.006 0.000 0.287 12 I C -0.252 175.905 176.117 0.067 0.000 1.023 12 I CA -0.287 61.047 61.300 0.057 0.000 1.083 12 I CB 1.753 39.765 38.000 0.020 0.000 1.245 12 I HN 0.466 nan 8.210 nan 0.000 0.434 13 K N 5.535 125.996 120.400 0.102 0.000 2.394 13 K HA 0.771 5.095 4.320 0.006 0.000 0.260 13 K C -0.489 176.152 176.600 0.068 0.000 0.967 13 K CA -0.600 55.734 56.287 0.079 0.000 0.855 13 K CB 1.410 33.962 32.500 0.086 0.000 1.101 13 K HN 0.750 nan 8.250 nan 0.000 0.433 14 A N 4.949 127.789 122.820 0.033 0.000 2.520 14 A HA 0.155 4.479 4.320 0.006 0.000 0.245 14 A C 0.581 178.179 177.584 0.023 0.000 1.072 14 A CA -0.044 52.007 52.037 0.023 0.000 0.761 14 A CB -0.021 18.983 19.000 0.006 0.000 1.004 14 A HN 0.925 nan 8.150 nan 0.000 0.499 15 L N 1.406 122.646 121.223 0.029 0.000 2.640 15 L HA 0.230 4.574 4.340 0.006 0.000 0.230 15 L C 0.830 177.707 176.870 0.011 0.000 1.123 15 L CA 0.260 55.114 54.840 0.022 0.000 0.900 15 L CB -0.380 41.703 42.059 0.041 0.000 1.146 15 L HN 0.960 nan 8.230 nan 0.000 0.484 16 E N -2.306 117.898 120.200 0.007 0.000 2.454 16 E HA 0.283 4.637 4.350 0.006 0.000 0.279 16 E C -1.507 175.091 176.600 -0.002 0.000 1.029 16 E CA -0.988 55.413 56.400 0.002 0.000 0.831 16 E CB 1.046 30.747 29.700 0.003 0.000 1.405 16 E HN -0.237 nan 8.360 nan 0.000 0.463 17 D N -0.219 120.178 120.400 -0.005 0.000 2.372 17 D HA 0.354 4.998 4.640 0.006 0.000 0.243 17 D C 0.858 177.151 176.300 -0.011 0.000 1.121 17 D CA 1.643 55.638 54.000 -0.008 0.000 0.898 17 D CB 1.159 41.954 40.800 -0.008 0.000 1.202 17 D HN 0.843 nan 8.370 nan 0.000 0.428 18 G N 0.691 109.481 108.800 -0.016 0.000 2.137 18 G HA2 -0.238 3.726 3.960 0.006 0.000 0.237 18 G HA3 -0.238 3.726 3.960 0.006 0.000 0.237 18 G C 0.296 175.179 174.900 -0.028 0.000 1.002 18 G CA -0.009 45.077 45.100 -0.022 0.000 0.702 18 G HN 0.477 nan 8.290 nan 0.000 0.515 19 V N 1.234 121.133 119.914 -0.026 0.000 2.655 19 V HA 0.216 4.340 4.120 0.006 0.000 0.300 19 V C 0.519 176.582 176.094 -0.052 0.000 1.044 19 V CA -0.130 62.151 62.300 -0.031 0.000 1.095 19 V CB 1.075 32.886 31.823 -0.019 0.000 0.952 19 V HN 0.426 nan 8.190 nan 0.000 0.485 20 N N 3.327 121.984 118.700 -0.071 0.000 2.372 20 N HA 0.437 5.180 4.740 0.006 0.000 0.291 20 N C -0.973 174.465 175.510 -0.121 0.000 1.024 20 N CA -0.367 52.618 53.050 -0.108 0.000 0.873 20 N CB 2.241 40.646 38.487 -0.136 0.000 1.206 20 N HN 0.366 nan 8.380 nan 0.000 0.486 21 V N 4.022 123.862 119.914 -0.123 0.000 2.328 21 V HA 0.456 4.580 4.120 0.006 0.000 0.278 21 V C 0.254 176.245 176.094 -0.172 0.000 1.021 21 V CA -0.561 61.667 62.300 -0.120 0.000 0.838 21 V CB 0.688 32.470 31.823 -0.069 0.000 0.999 21 V HN 0.489 nan 8.190 nan 0.000 0.447 22 I N 3.887 124.315 120.570 -0.235 0.000 2.378 22 I HA 0.600 4.774 4.170 0.006 0.000 0.291 22 I C 0.860 176.820 176.117 -0.261 0.000 0.992 22 I CA -0.216 60.872 61.300 -0.354 0.000 1.154 22 I CB 1.855 39.463 38.000 -0.653 0.000 1.315 22 I HN 0.669 nan 8.210 nan 0.000 0.448 23 G N 6.665 115.302 108.800 -0.271 0.000 2.325 23 G HA2 0.611 4.575 3.960 0.006 0.000 0.298 23 G HA3 0.611 4.575 3.960 0.006 0.000 0.298 23 G C -0.862 173.961 174.900 -0.130 0.000 1.134 23 G CA -0.372 44.607 45.100 -0.202 0.000 0.876 23 G HN 0.292 nan 8.290 nan 0.000 0.452 24 L N 1.924 123.256 121.223 0.182 0.000 2.307 24 L HA 0.374 4.717 4.340 0.006 0.000 0.282 24 L C 1.203 178.312 176.870 0.398 0.000 1.051 24 L CA -0.510 54.529 54.840 0.332 0.000 0.804 24 L CB 1.667 43.910 42.059 0.307 0.000 1.197 24 L HN 0.652 nan 8.230 nan 0.000 0.431 25 T N 0.282 115.074 114.554 0.396 0.000 2.902 25 T HA 0.173 4.527 4.350 0.006 0.000 0.301 25 T C 0.366 175.166 174.700 0.166 0.000 1.012 25 T CA -0.609 61.660 62.100 0.281 0.000 1.151 25 T CB 0.288 69.275 68.868 0.198 0.000 0.946 25 T HN 0.578 nan 8.240 nan 0.000 0.542 26 R N 1.908 122.477 120.500 0.116 0.000 2.643 26 R HA 0.488 4.832 4.340 0.006 0.000 0.270 26 R C 0.827 177.143 176.300 0.026 0.000 1.061 26 R CA 1.038 57.172 56.100 0.057 0.000 1.107 26 R CB -0.378 29.930 30.300 0.014 0.000 0.999 26 R HN 1.196 nan 8.270 nan 0.000 0.460 27 G N 0.996 109.806 108.800 0.016 0.000 2.331 27 G HA2 -0.038 3.926 3.960 0.006 0.000 0.479 27 G HA3 -0.038 3.926 3.960 0.006 0.000 0.479 27 G C 0.084 174.991 174.900 0.012 0.000 1.262 27 G CA -0.140 44.964 45.100 0.006 0.000 1.029 27 G HN 0.724 nan 8.290 nan 0.000 0.487 28 A N -0.662 122.163 122.820 0.008 0.000 2.015 28 A HA 0.346 4.670 4.320 0.006 0.000 0.219 28 A C 1.008 178.599 177.584 0.011 0.000 1.163 28 A CA 2.395 54.436 52.037 0.007 0.000 0.646 28 A CB -0.413 18.589 19.000 0.003 0.000 0.806 28 A HN 0.817 nan 8.150 nan 0.000 0.448 29 D N -1.057 119.354 120.400 0.018 0.000 2.175 29 D HA 0.505 5.149 4.640 0.006 0.000 0.248 29 D C -0.878 175.443 176.300 0.034 0.000 1.047 29 D CA 0.162 54.173 54.000 0.020 0.000 0.883 29 D CB 1.100 41.913 40.800 0.022 0.000 1.180 29 D HN 0.007 nan 8.370 nan 0.000 0.438 30 T N 3.296 117.865 114.554 0.024 0.000 2.892 30 T HA 0.537 4.891 4.350 0.006 0.000 0.311 30 T C -0.576 174.122 174.700 -0.004 0.000 1.033 30 T CA -0.805 61.319 62.100 0.039 0.000 0.991 30 T CB 0.621 69.511 68.868 0.036 0.000 0.981 30 T HN 0.487 nan 8.240 nan 0.000 0.457 31 R N 1.009 121.529 120.500 0.033 0.000 2.764 31 R HA 0.733 5.077 4.340 0.006 0.000 0.270 31 R C -1.542 174.834 176.300 0.128 0.000 1.014 31 R CA -1.038 55.029 56.100 -0.055 0.000 0.904 31 R CB 0.789 31.073 30.300 -0.027 0.000 1.236 31 R HN 0.161 nan 8.270 nan 0.000 0.466 32 F N 2.040 122.020 119.950 0.049 0.000 2.456 32 F HA 0.239 4.767 4.527 0.001 0.000 0.358 32 F C 1.281 177.107 175.800 0.043 0.000 1.095 32 F CA -0.624 57.378 58.000 0.003 0.000 1.216 32 F CB 0.758 39.737 39.000 -0.034 0.000 1.125 32 F HN 0.843 nan 8.300 nan 0.000 0.549 33 H N -1.108 118.123 119.070 0.267 0.000 2.885 33 H HA 0.277 4.838 4.556 0.007 0.000 0.260 33 H C -0.369 175.090 175.328 0.218 0.000 0.985 33 H CA 0.119 56.283 56.048 0.193 0.000 1.210 33 H CB 0.250 30.108 29.762 0.160 0.000 1.466 33 H HN 0.569 nan 8.280 nan 0.000 0.493 34 H N -0.260 118.624 119.070 -0.311 0.000 3.086 34 H HA 0.502 5.063 4.556 0.007 0.000 0.353 34 H C -1.621 173.591 175.328 -0.194 0.000 1.134 34 H CA -0.775 55.176 56.048 -0.162 0.000 1.248 34 H CB 2.115 31.823 29.762 -0.090 0.000 1.878 34 H HN 0.162 nan 8.280 nan 0.000 0.527 35 S N 3.290 118.574 115.700 -0.693 0.000 2.566 35 S HA 0.269 4.743 4.470 0.006 0.000 0.324 35 S C -0.867 173.321 174.600 -0.687 0.000 1.081 35 S CA -0.656 57.211 58.200 -0.554 0.000 1.105 35 S CB 0.570 63.575 63.200 -0.325 0.000 0.981 35 S HN 0.624 nan 8.310 nan 0.000 0.464 36 E N 3.666 123.637 120.200 -0.382 0.000 2.130 36 E HA 0.247 4.601 4.350 0.006 0.000 0.284 36 E C -0.413 176.124 176.600 -0.105 0.000 1.018 36 E CA -0.338 55.976 56.400 -0.144 0.000 0.817 36 E CB 0.607 30.347 29.700 0.067 0.000 1.078 36 E HN 0.535 nan 8.360 nan 0.000 0.396 37 K N 5.309 125.658 120.400 -0.084 0.000 2.258 37 K HA 0.291 4.615 4.320 0.006 0.000 0.284 37 K C -0.902 175.679 176.600 -0.032 0.000 1.051 37 K CA -0.402 55.848 56.287 -0.061 0.000 0.923 37 K CB 0.443 32.909 32.500 -0.056 0.000 1.046 37 K HN 0.537 nan 8.250 nan 0.000 0.474 38 L N 3.932 125.137 121.223 -0.029 0.000 2.322 38 L HA 0.383 4.726 4.340 0.006 0.000 0.281 38 L C -0.363 176.498 176.870 -0.014 0.000 1.014 38 L CA -1.031 53.799 54.840 -0.017 0.000 0.815 38 L CB 1.776 43.828 42.059 -0.013 0.000 1.247 38 L HN 0.729 nan 8.230 nan 0.000 0.421 39 D N 1.615 122.009 120.400 -0.010 0.000 2.384 39 D HA 0.174 4.818 4.640 0.006 0.000 0.250 39 D C -0.222 176.074 176.300 -0.007 0.000 1.029 39 D CA -0.615 53.379 54.000 -0.009 0.000 0.990 39 D CB 1.680 42.475 40.800 -0.009 0.000 1.175 39 D HN 0.267 nan 8.370 nan 0.000 0.532 40 K N 0.094 120.490 120.400 -0.006 0.000 2.466 40 K HA 0.134 4.458 4.320 0.006 0.000 0.278 40 K C 0.822 177.418 176.600 -0.007 0.000 1.048 40 K CA 0.985 57.269 56.287 -0.005 0.000 1.088 40 K CB -0.243 32.253 32.500 -0.006 0.000 0.884 40 K HN 0.641 nan 8.250 nan 0.000 0.478 41 G N 2.980 111.776 108.800 -0.007 0.000 2.195 41 G HA2 -0.253 3.711 3.960 0.006 0.000 0.246 41 G HA3 -0.253 3.711 3.960 0.006 0.000 0.246 41 G C -0.276 174.619 174.900 -0.009 0.000 0.984 41 G CA 0.147 45.240 45.100 -0.012 0.000 0.633 41 G HN 0.691 nan 8.290 nan 0.000 0.525 42 E N -0.131 120.066 120.200 -0.005 0.000 2.383 42 E HA 0.480 4.834 4.350 0.006 0.000 0.264 42 E C -0.188 176.413 176.600 0.002 0.000 1.050 42 E CA -0.193 56.205 56.400 -0.004 0.000 0.896 42 E CB 1.943 31.641 29.700 -0.005 0.000 0.982 42 E HN 0.135 nan 8.360 nan 0.000 0.424 43 V N 3.449 123.363 119.914 0.001 0.000 2.540 43 V HA 0.306 4.430 4.120 0.006 0.000 0.302 43 V C -0.831 175.264 176.094 0.001 0.000 1.035 43 V CA -0.815 61.490 62.300 0.009 0.000 0.873 43 V CB 1.582 33.411 31.823 0.009 0.000 0.992 43 V HN 0.419 nan 8.190 nan 0.000 0.428 44 L N 6.513 127.740 121.223 0.007 0.000 2.356 44 L HA 0.709 5.053 4.340 0.006 0.000 0.277 44 L C -0.848 176.021 176.870 -0.000 0.000 0.996 44 L CA 0.039 54.877 54.840 -0.004 0.000 0.822 44 L CB 1.549 43.606 42.059 -0.003 0.000 1.256 44 L HN 0.580 nan 8.230 nan 0.000 0.413 45 I N 5.437 125.990 120.570 -0.030 0.000 2.382 45 I HA 0.720 4.894 4.170 0.006 0.000 0.285 45 I C -0.222 175.858 176.117 -0.061 0.000 1.007 45 I CA -0.248 61.025 61.300 -0.045 0.000 1.142 45 I CB 1.574 39.476 38.000 -0.163 0.000 1.289 45 I HN 0.721 nan 8.210 nan 0.000 0.453 46 A N 6.042 128.857 122.820 -0.008 0.000 2.356 46 A HA 0.683 5.007 4.320 0.006 0.000 0.310 46 A C -0.629 176.930 177.584 -0.041 0.000 1.075 46 A CA -0.625 51.388 52.037 -0.041 0.000 0.746 46 A CB 1.133 20.095 19.000 -0.064 0.000 1.221 46 A HN 0.669 nan 8.150 nan 0.000 0.443 47 Q N 0.627 120.410 119.800 -0.028 0.000 2.260 47 Q HA 0.471 4.815 4.340 0.006 0.000 0.238 47 Q C -1.116 174.801 176.000 -0.139 0.000 0.948 47 Q CA -0.276 55.528 55.803 0.001 0.000 0.895 47 Q CB 0.981 29.767 28.738 0.080 0.000 1.218 47 Q HN 0.651 nan 8.270 nan 0.000 0.470 48 F N 0.856 120.866 119.950 0.100 0.000 2.418 48 F HA 0.221 4.751 4.527 0.004 0.000 0.341 48 F C 1.037 176.882 175.800 0.074 0.000 1.120 48 F CA 0.169 58.218 58.000 0.081 0.000 1.232 48 F CB 0.930 39.965 39.000 0.058 0.000 1.175 48 F HN 0.521 nan 8.300 nan 0.000 0.569 49 T N -2.123 112.587 114.554 0.261 0.000 2.681 49 T HA 0.254 4.608 4.350 0.006 0.000 0.296 49 T C 0.690 175.450 174.700 0.100 0.000 1.157 49 T CA -0.756 61.438 62.100 0.157 0.000 1.025 49 T CB 1.319 70.275 68.868 0.146 0.000 1.441 49 T HN 0.625 nan 8.240 nan 0.000 0.504 50 E N -0.343 119.878 120.200 0.035 0.000 2.130 50 E HA -0.244 4.110 4.350 0.006 0.000 0.196 50 E C 1.342 177.781 176.600 -0.270 0.000 0.998 50 E CA 1.742 58.064 56.400 -0.129 0.000 0.806 50 E CB -0.179 29.396 29.700 -0.207 0.000 0.738 50 E HN 0.739 nan 8.360 nan 0.000 0.459 51 H N -1.708 117.355 119.070 -0.011 0.000 2.595 51 H HA 0.181 4.741 4.556 0.006 0.000 0.265 51 H C -0.252 175.059 175.328 -0.029 0.000 0.953 51 H CA 0.779 56.771 56.048 -0.093 0.000 1.197 51 H CB 0.945 30.572 29.762 -0.225 0.000 1.438 51 H HN -0.121 nan 8.280 nan 0.000 0.531 52 T N -0.105 114.571 114.554 0.203 0.000 2.864 52 T HA 0.200 4.553 4.350 0.006 0.000 0.299 52 T C 0.466 175.384 174.700 0.363 0.000 1.011 52 T CA -0.434 61.868 62.100 0.337 0.000 0.975 52 T CB 1.273 70.354 68.868 0.356 0.000 0.962 52 T HN 0.288 nan 8.240 nan 0.000 0.448 53 S N 1.079 116.969 115.700 0.316 0.000 2.559 53 S HA 0.666 5.140 4.470 0.006 0.000 0.226 53 S C 0.483 175.234 174.600 0.251 0.000 1.000 53 S CA -0.283 58.061 58.200 0.240 0.000 0.948 53 S CB 0.487 63.741 63.200 0.090 0.000 0.870 53 S HN 0.859 nan 8.310 nan 0.000 0.497 54 A N 0.735 123.794 122.820 0.397 0.000 2.589 54 A HA 0.783 5.107 4.320 0.006 0.000 0.296 54 A C -1.528 176.252 177.584 0.327 0.000 1.062 54 A CA -0.751 51.526 52.037 0.401 0.000 0.686 54 A CB 1.008 20.136 19.000 0.213 0.000 1.282 54 A HN 0.372 nan 8.150 nan 0.000 0.404 55 I N 1.130 121.855 120.570 0.259 0.000 2.533 55 I HA 0.441 4.615 4.170 0.006 0.000 0.290 55 I C -0.245 175.891 176.117 0.032 0.000 1.056 55 I CA -0.455 60.886 61.300 0.069 0.000 1.057 55 I CB 2.311 40.278 38.000 -0.055 0.000 1.240 55 I HN 0.651 nan 8.210 nan 0.000 0.423 56 K N 5.580 125.946 120.400 -0.057 0.000 2.244 56 K HA 0.694 5.018 4.320 0.006 0.000 0.260 56 K C -1.507 175.026 176.600 -0.113 0.000 0.951 56 K CA -0.544 55.694 56.287 -0.081 0.000 0.826 56 K CB 1.933 34.346 32.500 -0.144 0.000 1.108 56 K HN 0.392 nan 8.250 nan 0.000 0.433 57 V N 5.087 124.960 119.914 -0.069 0.000 2.417 57 V HA 0.462 4.585 4.120 0.006 0.000 0.291 57 V C -0.247 175.811 176.094 -0.060 0.000 1.024 57 V CA -0.781 61.478 62.300 -0.067 0.000 0.861 57 V CB 1.409 33.209 31.823 -0.039 0.000 0.985 57 V HN 0.756 nan 8.190 nan 0.000 0.436 58 R N 2.860 123.317 120.500 -0.072 0.000 2.562 58 R HA 0.762 5.106 4.340 0.006 0.000 0.298 58 R C 0.239 176.516 176.300 -0.039 0.000 0.961 58 R CA -0.065 56.003 56.100 -0.053 0.000 0.881 58 R CB 2.050 32.309 30.300 -0.069 0.000 1.159 58 R HN 1.112 nan 8.270 nan 0.000 0.450 59 G N 1.893 110.680 108.800 -0.022 0.000 2.663 59 G HA2 -0.209 3.755 3.960 0.006 0.000 0.686 59 G HA3 -0.209 3.755 3.960 0.006 0.000 0.686 59 G C -1.118 173.780 174.900 -0.004 0.000 1.288 59 G CA -0.913 44.179 45.100 -0.013 0.000 0.836 59 G HN 0.515 nan 8.290 nan 0.000 0.584 60 K N 0.344 120.746 120.400 0.004 0.000 2.349 60 K HA 0.593 4.917 4.320 0.006 0.000 0.289 60 K C 0.333 176.950 176.600 0.029 0.000 1.064 60 K CA 0.471 56.768 56.287 0.017 0.000 0.947 60 K CB 0.170 32.682 32.500 0.019 0.000 1.007 60 K HN 1.540 nan 8.250 nan 0.000 0.478 61 A N 4.252 127.097 122.820 0.041 0.000 2.594 61 A HA 0.322 4.646 4.320 0.006 0.000 0.295 61 A C -2.190 175.459 177.584 0.108 0.000 1.071 61 A CA -0.726 51.351 52.037 0.066 0.000 0.685 61 A CB 0.832 19.854 19.000 0.036 0.000 1.285 61 A HN 0.714 nan 8.150 nan 0.000 0.405 62 Y N 1.263 121.563 120.300 0.000 0.000 2.335 62 Y HA 0.707 5.262 4.550 0.008 0.000 0.339 62 Y C -0.688 175.216 175.900 0.008 0.000 0.987 62 Y CA -0.391 57.712 58.100 0.005 0.000 1.140 62 Y CB 0.880 39.343 38.460 0.006 0.000 1.173 62 Y HN 0.528 nan 8.280 nan 0.000 0.486 63 I N 5.997 126.459 120.570 -0.180 0.000 2.465 63 I HA 0.345 4.519 4.170 0.006 0.000 0.291 63 I C -0.967 175.056 176.117 -0.156 0.000 1.014 63 I CA -0.691 60.555 61.300 -0.090 0.000 1.093 63 I CB 1.981 39.941 38.000 -0.066 0.000 1.267 63 I HN 0.513 nan 8.210 nan 0.000 0.431 64 Q N 4.333 124.107 119.800 -0.043 0.000 2.312 64 Q HA 0.665 5.009 4.340 0.006 0.000 0.263 64 Q C -0.481 175.481 176.000 -0.063 0.000 0.995 64 Q CA -0.782 54.995 55.803 -0.043 0.000 0.853 64 Q CB 2.670 31.433 28.738 0.042 0.000 1.300 64 Q HN 0.768 nan 8.270 nan 0.000 0.448 65 T N -2.466 112.023 114.554 -0.108 0.000 2.804 65 T HA 0.362 4.716 4.350 0.006 0.000 0.290 65 T C 0.594 175.147 174.700 -0.245 0.000 1.099 65 T CA -0.893 61.087 62.100 -0.199 0.000 1.011 65 T CB 1.452 70.219 68.868 -0.169 0.000 1.291 65 T HN 0.656 nan 8.240 nan 0.000 0.523 66 R N -0.514 119.757 120.500 -0.381 0.000 2.154 66 R HA -0.166 4.178 4.340 0.006 0.000 0.248 66 R C 1.585 177.756 176.300 -0.215 0.000 1.155 66 R CA 1.807 57.701 56.100 -0.343 0.000 0.979 66 R CB -0.431 29.601 30.300 -0.447 0.000 0.869 66 R HN 0.662 nan 8.270 nan 0.000 0.452 67 H N -1.523 117.513 119.070 -0.057 0.000 2.548 67 H HA 0.280 4.839 4.556 0.006 0.000 0.265 67 H C 1.112 176.415 175.328 -0.042 0.000 0.969 67 H CA 0.904 56.927 56.048 -0.042 0.000 1.155 67 H CB 0.627 30.368 29.762 -0.034 0.000 1.394 67 H HN 0.475 nan 8.280 nan 0.000 0.570 68 G N -0.406 108.410 108.800 0.027 0.000 2.280 68 G HA2 -0.083 3.881 3.960 0.006 0.000 0.277 68 G HA3 -0.083 3.881 3.960 0.006 0.000 0.277 68 G C -1.360 173.511 174.900 -0.050 0.000 1.288 68 G CA -0.363 44.734 45.100 -0.005 0.000 1.075 68 G HN 0.099 nan 8.290 nan 0.000 0.480 69 V N 0.531 120.396 119.914 -0.081 0.000 2.539 69 V HA 0.777 4.901 4.120 0.006 0.000 0.292 69 V C 0.109 176.095 176.094 -0.181 0.000 1.045 69 V CA -0.175 62.010 62.300 -0.192 0.000 0.945 69 V CB 1.361 33.026 31.823 -0.264 0.000 0.993 69 V HN 0.945 nan 8.190 nan 0.000 0.464 70 I N 3.079 123.511 120.570 -0.231 0.000 2.894 70 I HA 0.526 4.699 4.170 0.006 0.000 0.302 70 I C -0.784 175.218 176.117 -0.192 0.000 1.188 70 I CA -0.142 61.063 61.300 -0.158 0.000 1.014 70 I CB 2.558 40.511 38.000 -0.077 0.000 1.242 70 I HN 0.697 nan 8.210 nan 0.000 0.430 71 E N 3.641 123.772 120.200 -0.116 0.000 2.199 71 E HA 0.508 4.862 4.350 0.006 0.000 0.265 71 E C -1.104 175.478 176.600 -0.029 0.000 0.882 71 E CA -0.742 55.614 56.400 -0.073 0.000 0.759 71 E CB 1.682 31.363 29.700 -0.032 0.000 1.148 71 E HN 0.622 nan 8.360 nan 0.000 0.412 72 S N 2.444 118.135 115.700 -0.015 0.000 2.610 72 S HA 0.398 4.872 4.470 0.006 0.000 0.273 72 S C -0.088 174.515 174.600 0.005 0.000 1.274 72 S CA -0.825 57.372 58.200 -0.006 0.000 1.023 72 S CB 1.379 64.575 63.200 -0.008 0.000 0.962 72 S HN 0.447 nan 8.310 nan 0.000 0.523 73 E N 0.256 120.458 120.200 0.003 0.000 2.234 73 E HA 0.527 4.881 4.350 0.006 0.000 0.266 73 E C 0.599 177.201 176.600 0.004 0.000 0.877 73 E CA -0.898 55.506 56.400 0.007 0.000 0.758 73 E CB 1.740 31.445 29.700 0.008 0.000 1.170 73 E HN 0.831 nan 8.360 nan 0.000 0.415 74 G N 0.000 108.803 108.800 0.004 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 74 G CA 0.000 45.101 45.100 0.001 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925